PC-Compounds ::= { { id { id cid 68561774 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { cl, s, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 34, 34, 35, 36, 36, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 24, 29, 19, 65, 24, 25, 12, 37, 16, 17, 18, 13, 24, 52, 22, 23, 25, 27, 29, 34, 35, 14, 15, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 20, 21, 51, 22, 23, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 26, 30, 32, 28, 33, 30, 31, 31, 64, 66, 33, 67, 68, 35, 69, 70, 36, 37, 71, 38, 39, 40, 72, 41, 73 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 14548, 10, -3 }, { 130551, 10, -4 }, { 106216, 10, -4 }, { 25369, 10, -4 }, { 121216, 10, -4 }, { 54937, 10, -4 }, { 117299, 10, -4 }, { 121216, 10, -4 }, { 106216, 10, -4 }, { 46277, 10, -4 }, { 9038, 10, -3 }, { 107355, 10, -4 }, { 111216, 10, -4 }, { 106216, 10, -4 }, { 121216, 10, -4 }, { 111216, 10, -4 }, { 126216, 10, -4 }, { 126216, 10, -4 }, { 3403, 10, -3 }, { 121216, 10, -4 }, { 136216, 10, -4 }, { 36618, 10, -4 }, { 43689, 10, -4 }, { 111216, 10, -4 }, { 54937, 10, -4 }, { 63598, 10, -4 }, { 80918, 10, -4 }, { 80918, 10, -4 }, { 96216, 10, -4 }, { 72258, 10, -4 }, { 9038, 10, -3 }, { 63598, 10, -4 }, { 72258, 10, -4 }, { 93487, 10, -4 }, { 103272, 10, -4 }, { 110692, 10, -4 }, { 119361, 10, -4 }, { 128489, 10, -4 }, { 137158, 10, -4 }, { 144578, 10, -4 }, { 140495, 10, -4 }, { 105016, 10, -4 }, { 101467, 10, -4 }, { 101467, 10, -4 }, { 12014, 10, -3 }, { 127042, 10, -4 }, { 112293, 10, -4 }, { 10539, 10, -3 }, { 130966, 10, -4 }, { 130966, 10, -4 }, { 129316, 10, -4 }, { 100016, 10, -4 }, { 34839, 10, -4 }, { 126586, 10, -4 }, { 118116, 10, -4 }, { 115847, 10, -4 }, { 136216, 10, -4 }, { 142416, 10, -4 }, { 136216, 10, -4 }, { 38222, 10, -4 }, { 30629, 10, -4 }, { 42084, 10, -4 }, { 49678, 10, -4 }, { 72258, 10, -4 }, { 2, 10, 0 }, { 92306, 10, -4 }, { 58228, 10, -4 }, { 72258, 10, -4 }, { 87349, 10, -4 }, { 93281, 10, -4 }, { 110033, 10, -4 }, { 137817, 10, -4 }, { 150645, 10, -4 } }, y { { -10235, 10, -4 }, { -19967, 10, -4 }, { -15939, 10, -4 }, { -2301, 10, -3 }, { -7279, 10, -4 }, { 4061, 10, -4 }, { -4362, 10, -3 }, { 27362, 10, -4 }, { 1381, 10, -4 }, { -10939, 10, -4 }, { -23987, 10, -4 }, { -44682, 10, -4 }, { 10041, 10, -4 }, { 18702, 10, -4 }, { 10041, 10, -4 }, { 27362, 10, -4 }, { 18702, 10, -4 }, { 36022, 10, -4 }, { -1801, 10, -3 }, { 44682, 10, -4 }, { 36022, 10, -4 }, { -8351, 10, -4 }, { -20599, 10, -4 }, { -7279, 10, -4 }, { -5939, 10, -4 }, { -10939, 10, -4 }, { -20939, 10, -4 }, { -10939, 10, -4 }, { -15939, 10, -4 }, { -5939, 10, -4 }, { -7892, 10, -4 }, { -20939, 10, -4 }, { -25939, 10, -4 }, { -33492, 10, -4 }, { -35554, 10, -4 }, { -2885, 10, -3 }, { -33835, 10, -4 }, { -29752, 10, -4 }, { -34737, 10, -4 }, { -28033, 10, -4 }, { -18904, 10, -4 }, { 10041, 10, -4 }, { 22687, 10, -4 }, { 14716, 10, -4 }, { 3936, 10, -4 }, { 7921, 10, -4 }, { 33468, 10, -4 }, { 29482, 10, -4 }, { 14716, 10, -4 }, { 22687, 10, -4 }, { 41392, 10, -4 }, { 1381, 10, -4 }, { -24157, 10, -4 }, { 47782, 10, -4 }, { 50052, 10, -4 }, { 41582, 10, -4 }, { 29822, 10, -4 }, { 36022, 10, -4 }, { 42222, 10, -4 }, { -2362, 10, -4 }, { -6746, 10, -4 }, { -26587, 10, -4 }, { -22203, 10, -4 }, { 261, 10, -4 }, { -1991, 10, -3 }, { -1999, 10, -4 }, { -24039, 10, -4 }, { -32139, 10, -4 }, { -34365, 10, -4 }, { -39688, 10, -4 }, { -22685, 10, -4 }, { -40902, 10, -4 }, { -29311, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 11, 11, 12, 26, 26, 27, 27, 28, 28, 29, 32, 35, 36, 38, 39, 40 }, aid2 { 38, 41, 12, 37, 27, 29, 35, 30, 32, 28, 33, 30, 31, 31, 33, 36, 37, 39, 40, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 935, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BB800440000000000000000000000580162C480003C40 0000000000005801FE00001E06140800000C3EE1DE2632CDF3DC1608AD03A5725E008388A0252F 3068D8B93E6EDB0E76FAE5F79B9C33A866D619F8E9C7BCC9F09E08000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(3-hydr oxyazetidine-1-carbonyl)indol-2-yl] N-(1-isopropyl-4-piperidyl)carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1-propan-2-yl-4-piperidinyl)carbamic acid [1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-[(3-hydroxy-1-azetidiny l)-oxomethyl]-2-indolyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-( 3-hydroxyazetidine-1-carbonyl)indol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-( 3-hydroxyazetidine-1-carbonyl)indol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]- 5-(3-oxidanylazetidin-1-yl)carbonyl-indol-2-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1-isopropyl-4-piperidyl)carbamic acid [1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(3-hydroxyazetidine-1-carb onyl)indol-2-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H32ClN5O5S/c1-17(2)33-9-7-20(8-10-33)31-29(38) 39-27-12-19-11-18(28(37)34-15-22(36)16-34)3-4-23(19)35(27)14-21-13-24(40-32-21 )25-5-6-26(30)41-25/h3-6,11-13,17,20,22,36H,7-10,14-16H2,1-2H3,(H,31,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OWRMEOLNGOHABD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.1812680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H32ClN5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "598.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)OC2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl )C=CC(=C3)C(=O)N6CC(C6)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCC(CC1)NC(=O)OC2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl )C=CC(=C3)C(=O)N6CC(C6)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.1812680" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }